4-(1-methylpyridin-1-ium-3-yl)butan-2-one

C10H14NO+ — CID 59745061

IUPAC4-(1-methylpyridin-1-ium-3-yl)butan-2-one
SMILESCC(=O)CCc1ccc[n+](C)c1
InChIInChI=1S/C10H14NO/c1-9(12)5-6-10-4-3-7-11(2)8-10/h3-4,7-8H,5-6H2,1-2H3/q+1
InChIKeyMVBPQEOLRSCBIC-UHFFFAOYSA-N
MW164.23 g/mol
LogP1.03
Rot. Bonds3

About 4-(1-methylpyridin-1-ium-3-yl)butan-2-one

4-(1-methylpyridin-1-ium-3-yl)butan-2-one (PubChem CID 59745061) has the molecular formula C10H14NO+ and a molecular weight of 164.23 g/mol. Its IUPAC name is 4-(1-methylpyridin-1-ium-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-methylpyridin-1-ium-3-yl)butan-2-one
PubChem CID59745061
Molecular FormulaC10H14NO+
Molecular Weight164.23 g/mol
Exact Mass164.11
IUPAC Name4-(1-methylpyridin-1-ium-3-yl)butan-2-one
SMILESCC(=O)CCc1ccc[n+](C)c1
InChIInChI=1S/C10H14NO/c1-9(12)5-6-10-4-3-7-11(2)8-10/h3-4,7-8H,5-6H2,1-2H3/q+1
InChIKeyMVBPQEOLRSCBIC-UHFFFAOYSA-N
XLogP1.03
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylpyridin-1-ium-3-yl)ethanesulfonic acid
CID 58913237
2-(1-methylpyridin-1-ium-3-yl)ethylsilane
CID 137330720
(2S)-2-amino-3-(1-methylpyridin-1-ium-3-yl)propanoic acid
CID 5289207
phenol;4-phenylbutan-2-one
CID 160537429
4-phenylbutan-2-one;prop-1-ene
CID 166128425
(2Z)-2-hydroxyimino-N-[(1-methylpyridin-1-ium-3-yl)methyl]propanamide
CID 6401318
1-methyl-N-(2-phenylethyl)pyridin-1-ium-3-carboxamide
CID 13473407
4-[3-(2-methylpropyl)phenyl]butan-2-one
CID 116545690
3-(3-oxobutyl)benzaldehyde
CID 11137650
4-(3-propan-2-ylphenyl)butan-2-one
CID 129128469
4-phenylbutan-1-amine;4-phenylbutan-2-one
CID 143577690
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyridin-1-ium-3-yl)butan-2-one?
The IUPAC name of 4-(1-methylpyridin-1-ium-3-yl)butan-2-one (CID 59745061) is 4-(1-methylpyridin-1-ium-3-yl)butan-2-one.
What is the SMILES notation for 4-(1-methylpyridin-1-ium-3-yl)butan-2-one?
The canonical SMILES for 4-(1-methylpyridin-1-ium-3-yl)butan-2-one is CC(=O)CCc1ccc[n+](C)c1.
What is the InChIKey of 4-(1-methylpyridin-1-ium-3-yl)butan-2-one?
The InChIKey is MVBPQEOLRSCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO/c1-9(12)5-6-10-4-3-7-11(2)8-10/h3-4,7-8H,5-6H2,1-2H3/q+1.
What are the key properties of 4-(1-methylpyridin-1-ium-3-yl)butan-2-one?
4-(1-methylpyridin-1-ium-3-yl)butan-2-one has a molecular weight of 164.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylpyridin-1-ium-3-yl)butan-2-one is sourced from PubChem (CID 59745061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).